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CAS 10596-22-2 TETRAISOPROPYL DICHLOROMETHYLENE DIPHOSPHONATE molecular structure lightbox
CAS RN: 10596-22-2

TETRAISOPROPYL DICHLOROMETHYLENE DIPHOSPHONATE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251011 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS10596-22-2
  • Purity/Analytical Methods: >99.0%
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10596-22-2 / 2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane

2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane | tetraisopropyldichloromethylenebisphosphonate | EC 430-630-5

Standard CAS: 10596-22-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10596-22-2
Multi CAS
No
Molecular Formula
C13H28Cl2O6P2
Molecular Weight
413.200000
Exact Mass
412.073818
SMILES
CC(C)OP(=O)(C(P(=O)(OC(C)C)OC(C)C)(Cl)Cl)OC(C)C
InChI
InChI=1S/C13H28Cl2O6P2/c1-9(2)18-22(16,19-10(3)4)13(14,15)23(17,20-11(5)6)21-12(7)8/h9-12H,1-8H3
InChIKey
OMTPMIYCEZYHFY-UHFFFAOYSA-N
Synonyms
2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane tetraisopropyldichloromethylenebisphosphonate EC 430-630-5 Phosphonic acid, (dichloromethylene)bis-, tetrakis(1-methylethyl) ester 2-((Dichloro-di(propan-2-yloxy)phosphorylmethyl)-propan-2-yloxyphosphoryl)oxypropane

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
94.53
TPSA
71.06

LogP / Solubility

WLOGP
6.16
MLOGP
5.45
XLogP3
3.3
Consensus LogP
4.97
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant Acute Toxic
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H302: Harmful if swallowed [Warning Acute toxicity, oral] H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, and P501

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